Gaussian 09 GINC-KIMIK2063 CBGUSER 000273527 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 296.1895999999998 0 1 AuxInfo=1/0/N:18,23,21,22,19,20,14,12,10,16,17,15,6,11,9,13,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,16.3,19.1/rA:41OOOO1OCCCCCC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s7;s6;s3s7;s9;s2s4s10;s11;s5s12s14;s3;s16;s5;s17;s17;s19;s20;s21s22;s6;s7;s8;s9;s10;s10;s12;s14;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29765.inp" -scrdir="/scratch/" chk=000273527.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000273527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 14 14 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 8 9 8 13 11 16 13 15 18 7 8 10 24 9 11 25 26 12 27 13 28 29 14 15 30 15 31 17 32 33 19 20 34 35 36 21 37 22 38 23 39 23 40 41 1.3986 1.476 1.4665 1.3844 1.3664 1.4687 1.199 1.3774 1.4459 1.5476 1.561 1.5309 1.1124 1.5624 1.5099 1.1192 1.1006 1.4794 1.1125 1.5169 1.1063 1.1085 1.3514 1.3539 1.0871 1.4558 1.0815 1.5022 1.1059 1.1044 1.4022 1.4024 1.0932 1.0931 1.0992 1.3974 1.09 1.3975 1.0885 1.3985 1.0893 1.399 1.0894 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 8 11 15 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 2 2 6 1 1 1 7 7 12 6 6 6 13 13 28 3 3 7 9 9 15 2 2 4 11 11 15 5 5 12 3 3 3 17 17 32 16 16 19 5 5 5 34 34 35 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 13 16 18 8 10 24 10 24 24 9 11 25 11 25 25 2 6 26 6 26 26 7 12 27 12 27 27 13 28 29 28 29 29 7 14 14 15 30 30 4 10 10 15 31 31 12 14 14 17 32 33 32 33 33 19 20 20 34 35 36 35 36 36 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 110.7628 111.9934 118.4665 119.0429 104.4984 113.5249 110.8467 105.0615 111.7239 110.8924 104.9415 112.0781 110.7306 112.8862 109.2039 107.0243 107.4383 108.9671 107.696 106.3665 105.1554 120.522 104.9137 106.0734 105.44 116.4815 110.58 112.3499 106.027 113.4971 111.9909 110.5525 109.9098 104.9211 108.1976 126.5461 125.2258 121.7123 116.5166 121.6693 120.0959 109.9777 129.9117 118.2564 123.0144 118.7159 114.4196 122.3352 123.2392 104.0948 107.9899 108.3353 112.0985 113.4312 110.4936 120.0046 119.9059 120.0851 110.3657 110.6102 101.49 112.3269 110.7181 110.8278 119.8721 119.6761 120.4481 119.7389 120.5085 119.7526 120.1006 119.8872 120.0121 120.2152 119.8316 119.9528 119.985 120.025 119.9899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 9 9 9 8 8 8 13 13 13 8 8 16 16 11 11 11 18 18 15 15 15 8 8 8 10 10 10 24 24 24 7 7 7 10 10 10 24 24 24 7 7 7 8 8 8 24 24 24 6 6 6 11 11 11 25 25 25 6 6 9 9 25 25 1 1 7 7 27 27 6 6 28 28 29 29 3 3 7 7 9 9 30 30 11 11 31 31 3 3 32 32 33 33 16 16 20 20 16 16 19 19 17 17 37 37 17 17 38 38 19 19 39 39 20 20 40 40 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 8 8 8 9 9 9 8 8 8 13 13 11 11 16 16 16 15 15 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 2 6 26 7 12 27 1 6 26 4 10 7 14 17 32 33 12 14 34 35 36 9 11 25 9 11 25 9 11 25 1 2 26 1 2 26 1 2 26 13 28 29 13 28 29 13 28 29 1 12 27 1 12 27 1 12 27 3 14 3 14 3 14 15 30 15 30 15 30 2 4 2 4 2 4 15 31 15 31 5 14 5 14 5 12 5 12 19 20 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 41 98.0955 -16.756 -149.0828 24.837 148.6833 -91.9676 -118.1753 -1.6034 127.2947 177.9158 -3.3429 178.7868 -3.1442 -176.8612 63.841 -55.8551 174.3673 -4.7694 64.9638 -59.9635 -177.6147 12.9832 -109.8778 130.6939 -100.927 136.212 16.7837 133.4846 10.6236 -108.8046 1.4945 -114.0492 126.6463 121.2652 5.7215 -113.5831 -118.4199 126.0364 6.7318 106.0776 -15.4677 -134.0468 -7.4948 -129.0401 112.3808 -128.3583 110.0963 -8.4828 -22.525 -139.4478 90.6969 99.813 -17.1097 -146.9651 -141.2691 101.8082 -28.0472 -50.6767 131.2223 -168.921 12.978 70.9032 -107.1978 -103.194 73.1949 13.0868 -170.5243 142.0958 -41.5152 6.9329 -174.487 130.3496 -51.0703 -114.2928 64.2874 179.2489 0.5964 -2.9968 178.3507 178.3297 -2.5424 2.1265 -178.7456 175.9448 -3.1154 -5.3436 175.5962 -47.6591 133.1068 68.8046 -110.4295 -165.1953 15.5707 -179.0478 1.6462 0.1849 -179.1211 178.6551 -1.3641 -0.5783 179.4024 0.2769 -179.8065 179.5774 -0.5059 0.5122 -179.7096 -179.4687 0.3095 -0.3439 179.7605 179.7395 -0.1561 -0.0524 179.8432 -179.8304 0.0653 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 246 246 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 13008 LenP2D= 41003. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.46D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 246 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00021 0.00084 0.00200 0.00314 0.00558 0.00878 0.01052 0.01121 0.01301 0.01574 0.01738 0.01920 0.01987 0.02038 0.02085 0.02094 0.02107 0.02111 0.02113 0.02124 0.02199 0.02317 0.02429 0.03017 0.03152 0.03310 0.03753 0.04131 0.04434 0.04614 0.05016 0.05226 0.05421 0.05800 0.06168 0.06494 0.06729 0.07248 0.08473 0.08639 0.08724 0.09819 0.10019 0.10567 0.10712 0.10850 0.11346 0.13918 0.15202 0.15480 0.15939 0.15998 0.15999 0.16003 0.16011 0.16030 0.16044 0.16125 0.16874 0.17927 0.20137 0.21397 0.21930 0.21995 0.22307 0.22625 0.23001 0.23558 0.24448 0.24688 0.24931 0.25142 0.25685 0.26128 0.26679 0.27880 0.28659 0.29896 0.31133 0.31518 0.31919 0.32306 0.32496 0.32701 0.32963 0.33039 0.33088 0.33237 0.33654 0.33670 0.33780 0.34440 0.34514 0.34771 0.34817 0.34889 0.34907 0.34977 0.34998 0.35175 0.36074 0.36369 0.36769 0.38918 0.41644 0.41716 0.42267 0.45354 0.45609 0.45793 0.46032 0.46327 0.48061 0.51199 0.52372 0.53772 1.02393 RFO step: Lambda=-9.87699257D-08. 1 2 3 0.00189393 0.00000496 0.00000000 0.00000203 0.00000029 0.00000029 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 2.67498 2.90614 2.88008 2.66300 2.64037 2.82102 2.34632 2.65870 2.76765 2.97342 2.95308 2.91208 2.07737 2.94456 2.86707 2.09321 2.07783 2.81162 2.09001 2.90041 2.08167 2.08991 2.59095 2.59134 2.06378 2.77708 2.06432 2.85091 2.09503 2.09361 2.67943 2.67770 2.09317 2.09255 2.07901 2.66801 2.07241 2.67022 2.07285 2.67396 2.07007 2.67223 2.07005 2.07047 1.84879 1.93504 2.05302 2.08537 1.80737 2.01542 1.91222 1.83516 1.93925 1.94784 1.83445 1.96682 1.90815 1.96987 1.91324 1.87097 1.93494 1.90050 1.89233 1.83573 1.84756 2.05106 1.79830 1.91340 1.83706 2.04300 1.91246 1.94339 1.84526 2.00119 1.94782 1.92266 1.87811 1.86595 1.93855 2.19403 2.14962 2.10053 2.08465 2.09587 2.13718 1.91021 2.23550 2.08786 2.11180 2.08352 2.04016 2.10636 2.13666 1.88377 1.88306 1.89148 1.95279 1.94816 1.90243 2.10034 2.10294 2.07986 1.95085 1.95328 1.82645 1.91807 1.90349 1.90891 2.10266 2.08678 2.09373 2.10322 2.08733 2.09264 2.09471 2.09386 2.09461 2.09396 2.09382 2.09541 2.09195 2.09554 2.09569 1.44228 -0.56925 -2.81989 0.65592 2.84332 -1.34790 -2.20257 -0.15106 2.03200 3.10478 -0.06090 -3.09121 0.00372 3.13415 1.02096 -1.03656 3.05305 -0.08750 1.14426 -1.01578 -3.08120 0.16296 -1.98912 2.21543 -1.83314 2.29796 0.21933 2.23311 0.08103 -1.99760 0.24926 -1.82546 2.40828 2.37117 0.29644 -1.75300 -1.80210 2.40635 0.35691 1.64825 -0.47321 -2.59794 -0.33181 -2.45327 1.70518 -2.43608 1.72565 -0.39908 -0.48171 -2.58240 1.46701 1.66842 -0.43227 -2.66605 -2.53072 1.65177 -0.58201 -0.81307 2.37379 -2.88781 0.29905 1.28706 -1.80926 -1.70444 1.36717 0.33430 -2.87727 2.55306 -0.65850 0.25126 -2.91616 2.42264 -0.74478 -1.83235 1.28342 -3.12967 0.00801 -0.04010 3.09758 3.08291 -0.05974 0.01175 -3.13091 3.04150 -0.09900 -0.09625 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-0.00008 -0.00044 -0.00023 0.00008 0.00028 -0.00100 -0.00001 -0.00088 0.00011 0.00095 -0.00007 0.00076 -0.00027 0.00115 0.00015 0.00125 0.00026 0.00136 0.00036 -0.00108 -0.00103 -0.00010 -0.00005 0.00110 0.00109 0.00012 0.00011 -0.00006 0.00007 -0.00012 0.00002 0.00003 0.00008 0.00004 0.00009 0.00021 0.00005 0.00007 -0.00008 -0.00019 -0.00003 -0.00024 -0.00009 2.67498 2.90597 2.88018 2.66299 2.64045 2.82099 2.34629 2.65873 2.76762 2.97348 2.95303 2.91205 2.07735 2.94465 2.86709 2.09319 2.07780 2.81165 2.08998 2.90044 2.08169 2.08990 2.59094 2.59132 2.06378 2.77703 2.06430 2.85090 2.09501 2.09362 2.67945 2.67769 2.09317 2.09254 2.07902 2.66799 2.07240 2.67023 2.07285 2.67398 2.07006 2.67221 2.07003 2.07048 1.84874 1.93501 2.05327 2.08529 1.80731 2.01546 1.91208 1.83518 1.93937 1.94788 1.83446 1.96663 1.90817 1.96985 1.91332 1.87106 1.93489 1.90049 1.89231 1.83562 1.84760 2.05120 1.79831 1.91343 1.83711 2.04293 1.91247 1.94338 1.84517 2.00119 1.94791 1.92271 1.87814 1.86588 1.93844 2.19408 2.14970 2.10053 2.08465 2.09586 2.13718 1.91023 2.23548 2.08775 2.11192 2.08351 2.04014 2.10629 2.13676 1.88367 1.88310 1.89146 1.95301 1.94796 1.90250 2.10025 2.10307 2.07982 1.95088 1.95328 1.82648 1.91804 1.90340 1.90897 2.10270 2.08675 2.09372 2.10326 2.08727 2.09265 2.09468 2.09389 2.09461 2.09392 2.09385 2.09542 2.09198 2.09553 2.09567 1.44169 -0.56967 -2.82047 0.65602 2.84336 -1.34784 -2.20311 -0.15169 2.03150 3.10522 -0.06055 -3.09071 0.00468 3.13303 1.01962 -1.03799 3.04805 -0.09347 1.14713 -1.01290 -3.07841 0.16251 -1.98945 2.21509 -1.83359 2.29764 0.21899 2.23270 0.08074 -1.99790 0.24979 -1.82482 2.40887 2.37172 0.29711 -1.75238 -1.80143 2.40715 0.35766 1.64772 -0.47373 -2.59845 -0.33230 -2.45375 1.70472 -2.43674 1.72499 -0.39972 -0.48149 -2.58219 1.46729 1.66840 -0.43229 -2.66600 -2.53057 1.65192 -0.58179 -0.81278 2.37363 -2.88738 0.29902 1.28733 -1.80945 -1.70438 1.36712 0.33435 -2.87733 2.55306 -0.65863 0.25135 -2.91616 2.42269 -0.74482 -1.83233 1.28335 -3.13010 0.00778 -0.04002 3.09786 3.08192 -0.05975 0.01087 -3.13080 3.04245 -0.09907 -0.09549 3.04618 -1.42361 1.70786 0.64566 -2.50606 2.78303 -0.36869 3.12712 -0.00841 -0.00448 -3.14001 -3.12979 0.00836 0.00180 3.13994 0.00454 -3.14054 3.14005 -0.00504 0.00082 -3.13958 -3.13732 0.00547 -0.00188 3.13738 -3.13998 -0.00072 -0.00079 -3.14005 3.13961 0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000074 0.000012 0.009190 0.001895 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.945264e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 1 1 2 2 3 3 4 5 5 6 6 6 6 7 7 7 8 9 9 10 10 10 11 12 12 14 14 16 16 16 17 17 18 18 18 19 19 20 20 21 21 22 22 23 8 9 8 13 11 16 13 15 18 7 8 10 24 9 11 25 26 12 27 13 28 29 14 15 30 15 31 17 32 33 19 20 34 35 36 21 37 22 38 23 39 23 40 41 1.4155 1.5379 1.5241 1.4092 1.3972 1.4928 1.2416 1.4069 1.4646 1.5735 1.5627 1.541 1.0993 1.5582 1.5172 1.1077 1.0995 1.4878 1.106 1.5348 1.1016 1.1059 1.3711 1.3713 1.0921 1.4696 1.0924 1.5086 1.1086 1.1079 1.4179 1.417 1.1077 1.1073 1.1002 1.4118 1.0967 1.413 1.0969 1.415 1.0954 1.4141 1.0954 1.0956 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 8 8 11 15 7 7 7 8 8 10 6 6 6 9 9 11 1 1 1 2 2 6 1 1 1 7 7 12 6 6 6 13 13 28 3 3 7 9 9 15 2 2 4 11 11 15 5 5 12 3 3 3 17 17 32 16 16 19 5 5 5 34 34 35 17 17 21 17 17 22 19 19 23 20 20 23 21 21 22 1 2 3 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 13 16 18 8 10 24 10 24 24 9 11 25 11 25 25 2 6 26 6 26 26 7 12 27 12 27 27 13 28 29 28 29 29 7 14 14 15 30 30 4 10 10 15 31 31 12 14 14 17 32 33 32 33 33 19 20 20 34 35 36 35 36 36 21 37 37 22 38 38 23 39 39 23 40 40 22 41 41 105.9281 110.8697 117.6296 119.483 103.5549 115.475 109.5623 105.1471 111.1108 111.6031 105.1063 112.6903 109.3288 112.8652 109.6204 107.1984 110.8638 108.8905 108.4226 105.1799 105.8575 117.5168 103.0349 109.6298 105.2561 117.0555 109.5758 111.3482 105.7258 114.6598 111.6016 110.1604 107.6077 106.911 111.0705 125.7089 123.1641 120.3516 119.4418 120.0848 122.4514 109.447 128.0848 119.6255 120.9975 119.3767 116.8928 120.6854 122.4218 107.9318 107.8917 108.3739 111.8865 111.6214 109.0011 120.3409 120.4897 119.1674 111.7756 111.9144 104.6479 109.8972 109.0618 109.3725 120.4737 119.5637 119.9616 120.5054 119.595 119.8993 120.018 119.9692 120.0125 119.975 119.967 120.058 119.86 120.0656 120.0743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 9 9 9 8 8 8 13 13 13 8 8 16 16 11 11 11 18 18 15 15 15 8 8 8 10 10 10 24 24 24 7 7 7 10 10 10 24 24 24 7 7 7 8 8 8 24 24 24 6 6 6 11 11 11 25 25 25 6 6 9 9 25 25 1 1 7 7 27 27 6 6 28 28 29 29 3 3 7 7 9 9 30 30 11 11 31 31 3 3 32 32 33 33 16 16 20 20 16 16 19 19 17 17 37 37 17 17 38 38 19 19 39 39 20 20 40 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 8 8 8 9 9 9 8 8 8 13 13 11 11 16 16 16 15 15 18 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 2 6 26 7 12 27 1 6 26 4 10 7 14 17 32 33 12 14 34 35 36 9 11 25 9 11 25 9 11 25 1 2 26 1 2 26 1 2 26 13 28 29 13 28 29 13 28 29 1 12 27 1 12 27 1 12 27 3 14 3 14 3 14 15 30 15 30 15 30 2 4 2 4 2 4 15 31 15 31 5 14 5 14 5 12 5 12 19 20 19 20 19 20 21 37 21 37 22 38 22 38 23 39 23 39 23 40 23 40 22 41 22 41 21 41 21 82.6363 -32.6156 -161.5675 37.5816 162.9101 -77.2291 -126.1979 -8.6549 116.4251 177.891 -3.489 -177.1132 0.2129 179.5734 58.4969 -59.3908 174.9269 -5.0135 65.5615 -58.1998 -176.5398 9.3369 -113.9683 126.935 -105.0313 131.6635 12.5667 127.9477 4.6425 -114.4542 14.2818 -104.5914 137.9842 135.8578 16.9847 -100.4398 -103.2529 137.8739 20.4495 94.4377 -27.113 -148.8512 -19.0116 -140.5622 97.6995 -139.577 98.8724 -22.8659 -27.5998 -147.9605 84.0535 95.5934 -24.7673 -152.7533 -144.9997 94.6396 -33.3465 -46.5856 136.008 -165.4592 17.1344 73.7433 -103.6631 -97.6575 78.3332 19.1538 -164.8554 146.2797 -37.7295 14.3962 -167.0834 138.807 -42.6726 -104.9857 73.5348 -179.3168 0.459 -2.2977 177.4782 176.6379 -3.4228 0.673 -179.3877 174.2649 -5.6722 -5.5146 174.5483 -81.6323 97.8444 36.9216 -143.6017 159.3782 -21.1451 179.2326 -0.4228 -0.251 -179.9064 -179.3867 0.4165 0.0961 179.8993 0.264 -179.9439 179.9181 -0.2898 0.0455 -179.889 -179.7571 0.3084 -0.1197 179.7557 -179.9117 -0.0362 -0.0342 -179.9097 179.9002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:18,23,21,22,19,20,14,12,10,16,17,15,6,11,9,13,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,16.3,19.1/rA:41OOOO1OCCCCCC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s7;s6;s3s7;s9;s2s4s10;s11;s5s12s14;s3;s16;s5;s17;s17;s19;s20;s21s22;s6;s7;s8;s9;s10;s10;s12;s14;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.309955 0.000000 4.318834 5.181950 0.000000 4.304179 2.240261 6.185017 0.000000 4.384644 6.628068 4.900222 8.305117 0.000000 2.410817 2.424339 2.779268 3.611471 5.503715 0.000000 2.409746 3.394234 2.331396 4.525884 4.285556 1.547646 0.000000 1.398592 1.466476 4.044794 3.488494 5.478710 1.561015 2.457973 0.000000 1.476021 3.159415 3.727916 4.622328 3.688850 2.466438 1.562428 2.366077 0.000000 3.433485 2.377479 3.772287 2.464275 6.790972 1.530877 2.574909 2.454042 3.407918 0.000000 3.323251 4.670315 1.366392 5.941775 3.682036 2.536069 1.509894 3.458270 2.560446 3.767720 0.000000 2.361437 4.485101 4.197824 6.072131 2.296119 3.724074 2.586731 3.546638 1.479393 4.834178 2.838962 0.000000 3.290118 1.384352 5.090889 1.199023 7.277644 2.434527 3.446277 2.363799 3.642532 1.516923 4.818229 5.106572 0.000000 3.715026 5.532157 2.427462 7.016112 2.482261 3.688571 2.541673 4.241523 2.930278 5.007432 1.351433 2.472426 5.892771 0.000000 3.292777 5.428347 3.716332 7.041047 1.377421 4.146116 2.912682 4.258109 2.475324 5.424963 2.410067 1.353868 5.985321 1.455771 0.000000 5.527426 6.539155 1.468704 7.607502 5.248469 4.159584 3.724096 5.310572 4.981126 5.172606 2.436638 5.149953 6.507201 2.879252 4.331753 0.000000 6.501968 7.081510 2.342745 7.862542 6.740319 4.705175 4.633692 5.998797 6.060078 5.412034 3.638703 6.460325 6.847346 4.329875 5.766202 1.502247 0.000000 5.609087 7.807655 5.174716 9.465193 1.445857 6.389787 5.175694 6.554911 4.905144 7.722633 4.205362 3.630914 8.391418 2.860070 2.433403 5.117284 6.607234 0.000000 6.879662 7.135465 2.780826 7.512052 7.472927 4.806227 4.778640 6.274570 6.316091 5.125495 4.111098 6.915721 6.632479 5.028579 6.396595 2.515919 1.402245 7.463022 0.000000 7.370903 7.905691 3.524580 8.782826 7.599249 5.643241 5.771991 6.786197 7.127676 6.391665 4.740288 7.479400 7.761581 5.293336 6.720313 2.514777 1.402371 7.342600 2.429909 0.000000 8.026242 8.002544 4.109014 8.147711 8.860602 5.810426 6.001959 7.267424 7.557506 5.900930 5.455208 8.251309 7.379922 6.407057 7.774784 3.799062 2.423042 8.827271 1.397448 2.801258 0.000000 8.453625 8.699450 4.644284 9.334161 8.967163 6.521821 6.819495 7.716838 8.248450 7.030088 5.943594 8.729462 8.411356 6.616582 8.043171 3.797325 2.421607 8.724930 2.798575 1.397549 2.422546 0.000000 8.747953 8.744661 4.880024 9.042950 9.529472 6.596069 6.919553 7.933848 8.438951 6.813684 6.244036 9.071804 8.239119 7.093053 8.506159 4.299381 2.797266 9.388577 2.422622 2.424493 1.398539 1.398987 0.000000 3.163918 3.232879 2.340059 4.398418 5.796387 1.112418 2.204095 2.227043 3.320400 2.189901 2.546472 4.353947 3.254524 3.718211 4.477674 3.520713 3.890866 6.483056 4.137527 4.676002 5.081059 5.531498 5.708365 0.000000 3.292623 3.899303 2.654839 4.491229 4.837917 2.207709 1.119173 3.300439 2.200928 2.603810 2.126457 3.186307 3.585040 3.148268 3.531422 4.037381 4.802561 5.674760 4.649321 6.076958 5.832146 7.021883 6.919152 2.889979 0.000000 2.025612 2.050789 4.498212 4.140041 5.868141 2.322306 3.335701 1.100580 3.252450 3.247278 4.025402 4.187374 3.097338 4.689500 4.751460 5.584434 6.213515 6.865172 6.646999 6.794227 7.570054 7.704501 8.058600 2.535813 4.275016 0.000000 2.071362 3.121128 4.516360 4.176254 4.414451 2.982089 2.213764 2.846085 1.112471 3.448252 3.450181 2.162834 3.414450 3.885800 3.329961 5.845835 6.836914 5.691468 6.906641 7.978629 8.096642 9.028452 9.082359 4.003881 2.376688 3.847469 0.000000 3.985974 3.188631 3.841005 2.806284 6.857688 2.217679 2.640921 3.298685 3.554532 1.106337 3.847561 4.930934 2.168726 5.086591 5.507137 5.249707 5.485025 7.760727 4.992205 6.615549 5.783025 7.230563 6.866234 2.905989 2.190165 4.217632 3.397314 0.000000 4.336660 3.082093 4.018626 2.862826 7.635521 2.200751 3.416259 3.168390 4.422747 1.108515 4.350879 5.802880 2.162203 5.656394 6.261421 5.273802 5.208765 8.460874 4.814533 6.052559 5.361338 6.497886 6.188311 2.347685 3.439940 3.698583 4.547142 1.756232 0.000000 2.791633 4.880066 5.284472 6.468168 2.515994 4.585970 3.559368 4.140389 2.192379 5.586912 3.926065 1.087131 5.614592 3.464638 2.135482 6.217539 7.543903 3.958371 7.996203 8.545368 9.329412 9.804584 10.156875 5.295805 4.073529 4.730576 2.491492 5.681323 6.607560 0.000000 4.705776 6.515638 2.760939 8.009650 2.722422 4.567813 3.533371 5.170222 4.007167 5.895925 2.142091 3.421719 6.869773 1.081462 2.191275 2.622492 4.122836 2.517932 5.006948 4.938981 6.362552 6.308629 6.917892 4.396582 4.069958 5.493500 4.961909 5.974114 6.433573 4.320773 0.000000 6.029127 7.212463 2.093680 8.218785 5.025167 4.846658 4.092401 6.005223 5.253927 5.812381 2.737603 5.222265 7.147639 2.865408 4.272006 1.105932 2.174823 4.713556 2.913192 3.201345 4.209069 4.410142 4.816343 4.386724 4.226180 6.389686 6.055328 5.714767 6.018782 6.251413 2.416658 0.000000 5.435390 6.636668 2.097006 7.975275 4.966815 4.399297 4.055144 5.287622 5.096786 5.615156 2.686346 5.101713 6.819400 2.799341 4.182395 1.104442 2.189989 4.753572 3.444486 2.665368 4.604248 4.055881 4.848099 3.686705 4.614601 5.374428 6.082889 5.865923 5.742933 6.122410 2.362865 1.816077 0.000000 5.667112 7.826917 4.982487 9.593057 2.094250 6.322621 5.294903 6.474735 5.173278 7.746416 4.166768 4.035204 8.463585 2.848705 2.771468 4.737613 6.190469 1.093247 7.204050 6.750150 8.523094 8.143279 8.936687 6.244857 5.931586 6.629442 6.094662 7.905387 8.385591 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13238 0.85927 0.95190 0.88164 1.22586 1.15473 1.05187 0.39491 0.30609 0.22670 1.13242 0.85919 0.95962 0.87105 1.19738 1.04623 1.18223 0.38983 0.18908 0.35439 1.13231 0.85931 0.94350 0.90730 0.98303 1.17537 1.28866 0.15120 0.36174 0.45851 1.13245 0.85921 0.97712 0.82069 1.20558 1.08240 1.12324 0.36110 0.23852 0.37564 1.13228 0.85939 0.94305 0.89190 1.16050 0.97641 1.31616 0.35290 0.14964 0.47619 1.17430 0.81404 0.72671 0.57306 0.92160 0.86494 0.85094 0.18827 0.01453 0.05749 1.17428 0.81394 0.72494 0.62087 0.87128 0.87251 0.90163 0.01570 0.10885 0.17543 1.17453 0.81397 0.76631 0.52976 0.80925 0.71155 0.98133 0.07468 0.07152 0.18416 1.17445 0.81394 0.74410 0.60438 0.88585 0.93212 0.74053 0.06970 0.09465 0.05119 1.17420 0.81419 0.72682 0.65483 0.89254 0.88175 0.93213 0.16669 0.10841 0.23518 1.17441 0.81383 0.77298 0.28911 0.78016 0.95358 0.80626 -0.09877 -0.03260 0.17871 1.17420 0.81411 0.73555 0.52702 0.93537 0.87627 0.85307 0.15998 0.04015 0.25999 1.17457 0.81398 0.80669 0.22400 0.87068 0.83994 0.76839 0.13401 0.04995 0.12089 1.17416 0.81403 0.73289 0.57708 0.91197 0.92628 0.85839 0.11993 0.13752 0.32474 1.17443 0.81390 0.77660 0.29609 0.94246 0.78841 0.81806 -0.06215 -0.09298 0.20320 1.17437 0.81403 0.74469 0.69543 0.77064 0.86443 0.97529 0.06081 0.12051 0.22551 1.17434 0.81393 0.75651 0.38014 0.87338 0.85969 0.87646 -0.06185 -0.06346 -0.08510 1.17432 0.81428 0.75135 0.67990 0.86269 0.82308 0.96753 0.14752 0.14289 0.17804 1.17436 0.81400 0.75326 0.54107 0.89411 0.86228 0.87250 0.14756 0.09206 0.20681 1.17436 0.81403 0.75244 0.54304 0.88328 0.87486 0.87091 0.12934 0.22695 0.19637 1.17439 0.81411 0.75637 0.50911 0.87486 0.87478 0.87137 0.03196 0.18199 0.13913 1.17439 0.81412 0.75672 0.50678 0.88661 0.85866 0.87508 0.13415 0.05715 0.15726 1.17440 0.81414 0.75684 0.51840 0.89182 0.86796 0.85868 0.15327 0.13691 0.06604 0.50877 0.19798 0.50633 0.24364 0.51804 0.22507 0.51610 0.25642 0.50691 0.24111 0.50534 0.22495 0.51224 0.22868 0.51963 0.20960 0.51289 0.26226 0.51502 0.25771 0.51904 0.26510 0.51817 0.26136 0.51329 0.23577 0.51644 0.23382 0.51978 0.23969 0.51855 0.24620 0.51861 0.24668 0.51838 0.24449 -8.5154 4.8534 -1.3793 9.8980 -152.7386 -138.3369 -129.3482 14.3056 -8.7354 2.4673 -12.5974 1.8043 10.7931 14.3056 -8.7354 2.4673 -160.3602 159.5883 54.2666 -114.9652 20.6930 13.1659 -12.1278 -12.8456 0.5716 -3.9014 -7032.9304 -4156.9975 -591.3277 293.5954 -307.9494 320.7289 184.0312 -21.2102 264.0847 -2179.6745 -1271.0400 -773.9934 174.3077 -4.1392 -53.5819 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:18,23,21,22,19,20,14,12,10,16,17,15,6,11,9,13,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,16.3,19.1/rA:41OOOO1OCCCCCC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s7;s6;s3s7;s9;s2s4s10;s11;s5s12s14;s3;s16;s5;s17;s17;s19;s20;s21s22;s6;s7;s8;s9;s10;s10;s12;s14;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421416 0.000000 4.300788 5.261826 0.000000 4.538817 2.324901 6.211546 0.000000 4.509410 6.716779 4.958246 8.313165 0.000000 2.424491 2.451965 2.846765 3.656596 5.639906 0.000000 2.423619 3.326938 2.403816 4.452945 4.329629 1.573469 0.000000 1.415541 1.524075 4.125478 3.600522 5.688658 1.562704 2.463828 0.000000 1.537864 3.056373 3.778321 4.586762 3.748884 2.486298 1.558192 2.358729 0.000000 3.569263 2.404525 3.823386 2.499654 6.925899 1.541007 2.633693 2.464799 3.502292 0.000000 3.290930 4.677979 1.397224 5.899024 3.736856 2.572823 1.517187 3.517167 2.562616 3.800627 0.000000 2.473064 4.449346 4.277875 6.017292 2.367522 3.804194 2.598204 3.653709 1.487845 4.937276 2.885084 0.000000 3.455821 1.409198 5.131229 1.241619 7.328079 2.452040 3.385551 2.416375 3.604918 1.534831 4.794639 5.082579 0.000000 3.685176 5.555615 2.463398 6.976950 2.499865 3.752732 2.541175 4.341861 2.912300 5.064533 1.371073 2.490164 5.882004 0.000000 3.351284 5.453052 3.781970 7.006620 1.406923 4.243706 2.927938 4.402622 2.481126 5.523633 2.455912 1.371279 5.987044 1.469569 0.000000 5.516425 6.695553 1.492821 7.691421 5.247883 4.284857 3.799582 5.462558 5.025119 5.269822 2.472923 5.210066 6.609866 2.897348 4.366288 0.000000 6.589367 7.392800 2.427197 8.120996 6.755584 4.948276 4.812188 6.258038 6.200135 5.639758 3.732771 6.585541 7.113097 4.377072 5.839089 1.508635 0.000000 5.701346 7.908296 5.194108 9.459715 1.464580 6.510501 5.209790 6.760970 4.961193 7.828093 4.243505 3.711980 8.432555 2.879857 2.480462 5.061542 6.529146 0.000000 7.454961 8.003615 3.196143 8.360993 7.541500 5.597423 5.392353 7.053766 6.870540 5.982435 4.486014 7.310567 7.495364 5.203734 6.621020 2.539189 1.417892 7.302097 0.000000 7.051169 7.787384 3.347037 8.629495 7.602522 5.437034 5.625308 6.597254 6.952069 6.142336 4.618010 7.406594 7.590778 5.257977 6.693963 2.540290 1.416977 7.371094 2.444704 0.000000 8.588393 8.899826 4.444016 9.064540 8.941960 6.564011 6.579275 8.030357 8.098498 6.748839 5.791289 8.642968 8.281603 6.578924 8.001271 3.838082 2.456456 8.685271 1.411848 2.824561 0.000000 8.242493 8.708793 4.556054 9.316466 8.994814 6.430617 6.774362 7.634901 8.170376 6.894443 5.896346 8.726526 8.371473 6.623522 8.063467 3.840014 2.457067 8.744153 2.825357 1.413020 2.448325 0.000000 8.943684 9.227552 5.004689 9.521564 9.592987 6.937848 7.192710 8.294411 8.683939 7.173274 6.394946 9.279425 8.693725 7.191403 8.640504 4.347403 2.838814 9.329988 2.448343 2.448032 1.414998 1.414081 0.000000 3.052330 3.318370 2.390789 4.517471 5.894754 1.099296 2.200585 2.210872 3.280834 2.197850 2.554737 4.392414 3.332286 3.758535 4.542394 3.665991 4.171418 6.571308 4.968561 4.471440 5.868503 5.456467 6.083783 0.000000 3.328520 3.736123 2.748768 4.277589 4.814931 2.203753 1.107681 3.260079 2.194093 2.639033 2.126649 3.140674 3.420673 3.121442 3.489616 4.116788 4.999107 5.647579 5.288744 5.980352 6.444656 7.026684 7.230330 2.896482 0.000000 2.048531 2.108930 4.619377 4.203358 6.281494 2.288825 3.385005 1.099538 3.313113 3.131562 4.173831 4.439060 3.083002 4.938741 5.070506 5.821518 6.514600 7.284018 7.433591 6.621305 8.322727 7.607939 8.403468 2.492563 4.256452 0.000000 2.117389 2.796225 4.576978 3.973016 4.486761 2.921577 2.192256 2.695533 1.105986 3.478964 3.460087 2.152894 3.217206 3.886027 3.341101 5.903685 6.995695 5.770945 7.520507 7.797694 8.703230 8.946820 9.356544 3.911140 2.377233 3.734354 0.000000 4.260249 3.253438 3.811950 2.778964 7.035601 2.237117 2.767101 3.378327 3.800309 1.101574 3.871211 5.138829 2.175910 5.146979 5.655578 5.224035 5.536224 7.873632 5.632771 6.231460 6.391592 6.928843 7.002165 2.854505 2.324629 4.162926 3.665505 0.000000 4.332692 3.011654 4.196805 2.902887 7.799157 2.202868 3.530644 3.049799 4.485485 1.105932 4.469454 5.902092 2.146095 5.785112 6.393742 5.523139 5.626812 8.618804 5.953611 5.919211 6.519322 6.491302 6.773385 2.387740 3.603466 3.383437 4.543565 1.773500 0.000000 2.983898 4.869076 5.369714 6.437440 2.573858 4.690185 3.584628 4.285506 2.236912 5.720949 3.976419 1.092108 5.619334 3.478806 2.138814 6.274876 7.668365 4.033434 8.383309 8.481417 9.722515 9.809410 10.371080 5.356289 4.030629 5.029782 2.511496 5.936562 6.717006 0.000000 4.668016 6.569288 2.756313 7.983626 2.737568 4.631537 3.536046 5.284993 3.999411 5.942728 2.148451 3.457020 6.873077 1.092392 2.219900 2.582938 4.081810 2.525793 4.961593 4.939642 6.334926 6.318752 6.915159 4.440217 4.049554 5.769893 4.976298 5.993816 6.564600 4.351485 0.000000 5.973482 7.261674 2.115301 8.173835 4.925660 4.913373 4.104490 6.091568 5.234076 5.855097 2.727238 5.197825 7.145620 2.820366 4.219426 1.108642 2.179910 4.567786 2.739106 3.397863 4.119178 4.585039 4.873399 4.481660 4.242885 6.579549 6.061995 5.654805 6.240899 6.212477 2.327787 0.000000 5.423622 6.869882 2.120992 8.151738 4.991284 4.564629 4.147217 5.495639 5.149339 5.754712 2.740910 5.185950 6.995861 2.835972 4.242869 1.107893 2.176037 4.720092 3.442465 2.674581 4.615715 4.075353 4.868589 3.863331 4.699509 5.702975 6.142359 5.890094 5.993267 6.207376 2.334559 1.804528 0.000000 5.740515 8.005058 5.014838 9.683511 2.139046 6.479694 5.357697 6.720535 5.237554 7.889173 4.225775 4.136622 8.579638 2.891988 2.847788 4.699324 6.123112 1.107656 7.049004 6.795486 8.385630 8.173915 8.883708 6.369196 5.941911 7.096744 6.175003 8.033571 8.574273 4.579110 2.290961 4.350098 4.144515 0.000000 6.114181 8.145867 4.921670 9.479648 2.140498 6.558650 5.171279 7.043831 5.171559 7.766200 4.120364 4.057880 8.491795 2.861996 2.799241 4.682562 6.090653 1.107330 6.689219 7.077459 8.070875 8.396482 8.835117 6.610054 5.423989 7.655161 5.925452 7.666081 8.552948 4.505152 2.387916 3.986619 4.538750 1.813270 0.000000 6.489647 8.739233 6.292273 10.319060 2.042122 7.504585 6.188178 7.644200 5.774907 8.813951 5.311506 4.405808 9.325670 3.952246 3.341513 6.135618 7.586837 1.100163 8.337331 8.412920 9.713838 9.779462 10.366835 7.611761 6.600242 8.156535 6.504544 8.859724 9.637499 4.485036 3.619758 5.600004 5.764399 1.798116 1.801317 0.000000 7.419876 7.984423 3.227279 8.222721 7.200020 5.632033 5.180130 7.121544 6.625362 5.958626 4.327888 6.993885 7.419729 4.985420 6.317181 2.743247 2.178880 6.974253 1.096672 3.438244 2.177739 3.922027 3.441975 5.195568 4.893430 7.649414 7.191458 5.448343 6.092736 8.030663 4.793084 2.560613 3.782015 6.880718 6.249165 7.979532 0.000000 6.682491 7.595474 3.489387 8.702066 7.314099 5.346153 5.603822 6.296841 6.775566 6.241449 4.568817 7.172019 7.590565 5.086508 6.453254 2.746083 2.178588 7.103004 3.438822 1.096906 3.921462 2.178315 3.441439 4.319749 6.148432 6.183323 7.698887 6.504736 6.033187 8.212512 4.753634 3.707733 2.441914 6.412476 6.968673 8.120214 4.344315 0.000000 9.347253 9.523673 5.229819 9.457726 9.634469 7.254212 7.217197 8.769762 8.749864 7.271491 6.523735 9.309873 8.782553 7.322902 8.703232 4.714518 3.447548 9.374704 2.176794 3.919993 1.095433 3.441357 2.180095 6.658487 6.932239 9.133657 9.264126 6.777187 7.049561 10.371302 7.106999 4.832376 5.574777 9.162480 8.674249 10.381119 2.506760 5.016895 0.000000 8.776106 9.204197 5.397643 9.882543 9.720507 7.038299 7.530200 8.117760 8.866986 7.509752 6.688012 9.446432 8.932158 7.393098 8.803688 4.716612 3.447852 9.470455 3.920777 2.177817 3.441803 1.095424 2.179751 6.003560 7.872083 7.949441 9.666705 7.657222 7.003240 10.514731 7.080506 5.526734 4.767691 8.815237 9.205832 10.488989 5.017448 2.506974 4.347670 0.000000 9.921213 10.062378 6.062675 10.224243 10.688312 7.847750 8.190660 9.195879 9.695510 7.960499 7.457757 10.340329 9.463532 8.282229 9.727727 5.443049 3.934460 10.416247 3.441220 3.441286 2.180843 2.180110 1.095647 6.993289 8.193358 9.264150 10.333018 7.775149 7.463079 11.432289 8.009656 5.948979 5.944240 9.960663 9.908256 11.447207 4.347035 4.346823 2.511831 2.511807 0.000000 0.2826912 0.1651012 0.1127017 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 255 255 255 256 256 MxSgAt= 41 MxSgA2= 41. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 12906 LenP2D= 40471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.62D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.02402760441 -1071.14739310169 -0.123365497275 -1071.25131214723 -0.103919045536 -1070.59462522950 0.656686917721 -1071.35006480790 -0.755439578397 -1071.40472205272 -0.054657244823 -1071.40663799525 -0.001915942524 -1071.40674077435 -0.000102779100 -1071.40675711841 -0.000016344062 -1071.40676485361 -0.000007735202 -1071.40716953895 -0.000404685341 -1071.40717780537 -0.000008266419 -1071.40717682421 0.000000981158 -1071.40717796160 -0.000001137387 -1071.40717797782 -0.000000016222 -1071.40717797946 -0.000000001633 -1071.40717797984 -0.000000000385 -1071.40717797986 -0.000000000018 -1071.40717797989 -0.000000000027 -1071.40717798 19 1.067554394771e+03 -6.287002743838e+03 2.255451424163e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -3.35021955e+00 1.90946248e+00 -5.42673476e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006112545 0.016641765 0.018579060 0.008026971 -0.004686413 0.011684132 -0.010575300 -0.004863404 -0.000103703 0.025373840 -0.063461420 -0.022169053 0.006512219 0.011911610 0.001436502 -0.012053631 -0.001326244 0.008089382 0.008957118 0.008821094 -0.010543573 0.000741200 0.000073886 0.006385942 -0.000782231 -0.005342947 -0.010163865 -0.013056345 -0.004852595 -0.005047101 0.006212624 -0.012578298 -0.002316593 0.010517033 -0.011619353 -0.008778389 -0.020887700 0.035293500 0.010577012 0.005754297 0.010098100 0.001335407 0.005991626 -0.005928029 -0.002891404 0.001266839 -0.005786972 -0.001605855 0.001611067 0.012644795 0.003696886 0.012961222 0.005285671 0.000157424 0.003927572 -0.001180613 -0.006669020 0.000663210 0.003536852 0.002155220 0.000632946 -0.007069140 -0.007301477 -0.008620187 0.000527838 0.007940335 -0.009277879 -0.005986730 0.001810156 0.007613994 0.000223172 -0.004370670 -0.000161029 0.002132074 0.007546253 -0.006112327 0.000174801 -0.000857771 -0.003457719 0.002810301 -0.002102396 0.002623644 -0.000271804 0.002038960 0.004033245 -0.000386495 0.001239432 0.001829049 0.005024036 -0.000670613 -0.007424979 0.003447214 0.000058698 -0.000077891 0.003894661 -0.000443499 -0.003536511 0.002705329 0.000666804 -0.007867128 0.004220437 0.005150105 -0.007635915 0.002327607 -0.005906729 -0.006476359 0.005341268 -0.000417952 0.002313210 -0.000426770 -0.002193234 0.001318550 0.004191111 0.003221247 -0.000573209 -0.003193537 -0.002764463 -0.002919297 0.000290127 0.003139281 -0.003498385 -0.002656487 0.000409119 0.063461420 0.009612586 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1071.42592501505 -1071.42660825503 -0.000683239976 -1071.42661007813 -0.000001823104 -1071.42661019948 -0.000000121345 -1071.42690129209 -0.000291092612 -1071.42690545236 -0.000004160276 -1071.42690384908 0.000001603282 -1071.42690569610 -0.000001847019 -1071.42690574511 -0.000000049009 -1071.42690574616 -0.000000001049 -1071.42690574627 -0.000000000114 -1071.42690574634 -0.000000000065 -1071.42690575 12 1.066350124632e+03 -6.223815624831e+03 2.224646790122e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 234092 IEndB= 234092 NGot= 402653184 MDV= 402506755 LenX= 402506755 LenY= 402435558 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816844 -18.795107 -18.794835 -18.774249 -18.754195 -10.023725 -10.005390 -9.984555 -9.979303 -9.972399 -9.962238 -9.958366 -9.937608 -9.936859 -9.933950 -9.927230 -9.926418 -9.926087 -9.925405 -9.925213 -9.924987 -9.918507 -9.888174 -1.003211 -0.990256 -0.969774 -0.959357 -0.919130 -0.799795 -0.779444 -0.746507 -0.726805 -0.694154 -0.691258 -0.689323 -0.660427 -0.647288 -0.623826 -0.569226 -0.566793 -0.562262 -0.546659 -0.540165 -0.509813 -0.497882 -0.485473 -0.474833 -0.469654 -0.457229 -0.450566 -0.438854 -0.430704 -0.427359 -0.417656 -0.413646 -0.407648 -0.403141 -0.397795 -0.392298 -0.390581 -0.376805 -0.374068 -0.362654 -0.353451 -0.343193 -0.341140 -0.336116 -0.325520 -0.323865 -0.319633 -0.313729 -0.306318 -0.303727 -0.294073 -0.283234 -0.280956 -0.255980 -0.245882 -0.245188 -0.236685 -0.231670 -0.215817 -0.176932 -0.067647 -0.066579 -0.056182 -0.041232 0.027231 0.033598 0.035293 0.048153 0.064493 0.068450 0.073262 0.079000 0.085320 0.088506 0.091734 0.102306 0.111131 0.114285 0.117757 0.121767 0.130379 0.134123 0.136559 0.138970 0.141411 0.147855 0.151609 0.158770 0.161628 0.165479 0.168164 0.179428 0.182694 0.190071 0.198842 0.202099 0.214332 0.217606 0.223860 0.226105 0.235934 0.244517 0.246193 0.253796 0.259328 0.270761 0.274417 0.279536 0.285731 0.290482 0.292225 0.299345 0.304402 0.310552 0.313145 0.320282 0.322609 0.323073 0.329203 0.334406 0.337588 0.343582 0.349989 0.351508 0.357041 0.363119 0.367313 0.369138 0.375936 0.381720 0.385021 0.389328 0.391322 0.402674 0.402970 0.406868 0.416556 0.422227 0.428828 0.431965 0.446480 0.452847 0.459937 0.462654 0.473495 0.486267 0.489289 0.496347 0.509916 0.528750 0.538669 0.558405 0.572622 0.580878 0.594433 0.600323 0.606140 0.612074 0.634751 0.638871 0.650834 0.668282 0.692131 0.704812 0.714935 0.732817 0.750583 0.761755 0.780395 0.785782 0.802730 0.823660 0.833819 0.845300 0.851313 0.862411 0.868633 0.880772 0.898127 0.903563 0.912820 0.926420 0.934983 0.944855 0.960477 0.963381 1.002920 1.007020 1.015873 1.019727 1.024493 1.045299 1.053155 1.064322 1.075108 1.084842 1.086827 1.098376 1.116921 1.139481 1.147065 1.158532 1.182990 1.194685 1.216809 1.237342 1.254582 1.286102 1.304704 1.314243 1.342147 1.373847 1.424931 1.473994 1.558875 1.645515 1.710837 1.743103 1.812467 1.847547 22.298744 22.323174 22.396782 22.481150 22.499964 22.504057 22.532306 22.533651 22.573443 22.589053 22.608668 22.645752 22.649381 22.659862 22.680090 22.702802 22.758640 22.761642 41.499605 41.527677 41.538200 41.560478 41.578144 29.115760 29.115381 29.116537 29.116402 29.117050 15.957303 15.959501 15.955845 15.957585 15.957144 15.958821 15.958474 15.955992 15.954670 15.956721 15.954919 15.954942 15.956005 15.956004 15.956062 15.955294 15.952908 15.953885 2.392658 2.524616 2.537297 2.509228 2.766312 1.500734 1.609180 1.578051 1.611079 1.607716 1.670428 1.699353 1.644026 1.731056 1.753844 1.551175 1.432651 1.734158 1.541227 1.524945 1.698369 1.556090 1.180786 1.255164 1.347447 1.634116 1.228046 1.456262 1.426008 1.291256 1.187974 1.367130 1.249709 1.430695 1.400421 1.392817 1.370815 1.675102 1.422878 1.749026 1.725873 1.071525 1.546548 1.601074 1.457345 1.580587 1.389720 1.680517 1.804400 1.811634 2.018363 2.174986 2.188997 2.370401 1.162037 1.254247 2.160080 2.002194 2.455747 1.685736 1.647820 1.549285 1.416933 2.254710 1.930677 1.967129 1.924342 1.999832 1.402177 1.547324 1.359986 1.687189 1.347761 1.578859 1.355221 1.644008 1.737644 1.236291 1.634911 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13251 0.85917 0.95935 0.90517 1.27536 1.07389 1.03689 0.43136 0.26208 0.26256 1.13250 0.85915 0.96171 0.89059 1.17612 1.05063 1.16126 0.38007 0.24355 0.34728 1.13238 0.85927 0.94828 0.91301 0.96385 1.16354 1.28857 0.16098 0.36638 0.46250 1.13255 0.85914 0.98041 0.84527 1.23430 1.05256 1.08683 0.38103 0.27012 0.36547 1.13233 0.85937 0.94472 0.90343 1.14554 0.97982 1.30355 0.34643 0.18291 0.47207 1.17433 0.81405 0.72764 0.57260 0.92044 0.85699 0.84766 0.17911 0.01756 0.07171 1.17429 0.81397 0.72513 0.62051 0.86427 0.87115 0.90557 0.00496 0.11163 0.18487 1.17459 0.81391 0.76292 0.54668 0.79229 0.70856 0.97346 0.07571 0.06566 0.18780 1.17449 0.81392 0.74267 0.62313 0.89904 0.93578 0.70453 0.06319 0.07605 0.04869 1.17423 0.81420 0.72760 0.65930 0.87472 0.87853 0.94111 0.13392 0.10562 0.26637 1.17448 0.81386 0.77196 0.32948 0.77081 0.94214 0.79618 -0.09623 -0.03489 0.18117 1.17422 0.81417 0.73474 0.54120 0.92938 0.86904 0.85344 0.15390 0.07028 0.26299 1.17467 0.81401 0.80562 0.25988 0.87450 0.80632 0.74698 0.13224 0.06523 0.11647 1.17420 0.81406 0.73263 0.59000 0.90576 0.91591 0.85155 0.11762 0.11346 0.32959 1.17451 0.81391 0.77685 0.32593 0.94100 0.76869 0.80390 -0.07960 -0.07228 0.19672 1.17439 0.81405 0.74192 0.71536 0.77223 0.84690 0.97875 0.06511 0.12994 0.21717 1.17437 0.81395 0.75473 0.39525 0.85956 0.81609 0.91740 -0.05545 0.06462 -0.21830 1.17435 0.81433 0.74825 0.68593 0.83506 0.84397 0.95529 0.13960 0.15768 0.18286 1.17441 0.81404 0.75477 0.55207 0.86980 0.80812 0.92781 0.12939 0.17389 0.17030 1.17441 0.81404 0.75457 0.55253 0.87064 0.81293 0.92165 0.13173 0.21611 0.15858 1.17442 0.81415 0.75647 0.51924 0.86489 0.81008 0.92835 0.08256 0.18587 0.08933 1.17442 0.81414 0.75629 0.52014 0.86634 0.80507 0.93188 0.09538 0.15403 0.10738 1.17443 0.81416 0.75752 0.53293 0.88054 0.81069 0.90634 0.17403 0.20336 -0.02551 0.51393 0.19614 0.50961 0.23739 0.51710 0.22709 0.51589 0.24404 0.50796 0.23145 0.50637 0.22976 0.50949 0.23711 0.51601 0.21789 0.51257 0.27221 0.51340 0.26825 0.51300 0.27123 0.51233 0.26925 0.51255 0.23517 0.51529 0.24803 0.51560 0.24960 0.51538 0.25247 0.51539 0.25221 0.51522 0.25008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.198331 -0.202847 -0.258760 -0.207677 -0.270173 -0.182072 -0.276338 -0.101579 -0.081487 -0.575592 0.351058 -0.403351 0.204070 -0.544784 0.350388 -0.455804 0.477787 -0.537310 -0.374596 -0.407177 -0.225345 -0.225072 -0.228500 0.289922 0.252992 0.255804 0.240070 0.260588 0.263868 0.253401 0.266097 0.215220 0.218345 0.215772 0.218412 0.252283 0.236675 0.234799 0.232146 0.232396 0.234703 0.00000 -3.57045954e+00 1.74619488e+00 -4.56059346e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -9.0752 4.4384 -1.1592 10.1687 -152.9659 -140.0740 -126.8090 15.8450 -5.2402 -4.4183 -13.0162 -0.1244 13.1406 15.8450 -5.2402 -4.4183 -191.9592 148.9030 51.6289 -113.9982 13.3260 -2.4658 -34.1903 -16.6008 8.1742 -6.2376 -7512.4613 -4015.5715 -705.8423 552.7257 -278.9815 340.8546 160.0233 -109.0006 315.0227 -2344.0084 -1314.9738 -777.9421 148.1622 -19.0664 -15.6219 0 -1071.4269057 9.228E-9 2.205E-5 -9.6772624,-0.0924634,9.7697258,11.7803978,-3.8959843,-3.2849215 C01 [X(C18H18O5)] -3.5704595 1.7461949 -0.4560593 @ -0.000005461 0.000045313 -0.000080015 -0.000022352 0.000062110 -0.000001263 -0.000010274 -0.000004035 0.000009231 -0.000023867 0.000029707 0.000045559 -0.000002544 0.000017173 0.000056521 -0.000015555 -0.000004153 -0.000016046 -0.000015779 -0.000021504 -0.000019483 0.000034128 -0.000087136 0.000026202 0.000043188 -0.000028583 0.000096129 -0.000007907 -0.000024118 0.000036552 0.000004516 0.000004590 -0.000001153 0.000000006 0.000029026 -0.000012041 0.000002903 -0.000019294 -0.000032084 -0.000025962 -0.000000295 0.000012764 -0.000001001 -0.000035635 -0.000037264 -0.000021258 0.000026416 -0.000024099 0.000014746 -0.000015435 0.000003337 0.000007688 -0.000001216 -0.000046918 -0.000021060 -0.000007634 -0.000014705 0.000013337 -0.000013341 0.000002280 0.000014289 0.000014798 -0.000009249 -0.000004063 0.000010094 -0.000006647 -0.000004149 0.000009209 0.000015612 0.000001494 0.000002746 -0.000003785 0.000011614 0.000004275 0.000010944 0.000006147 0.000012541 0.000003432 -0.000001291 -0.000003188 -0.000004311 0.000001015 0.000003061 0.000001624 -0.000004931 -0.000006760 -0.000012801 -0.000003822 -0.000002280 0.000001559 0.000012906 -0.000009554 0.000001056 0.000005080 -0.000005336 0.000004458 0.000004556 0.000008780 0.000005864 0.000009179 0.000011210 -0.000011999 0.000001823 -0.000003495 -0.000000427 -0.000000971 -0.000002302 -0.000010173 0.000011248 -0.000002714 0.000008397 -0.000011440 0.000009403 0.000000022 -0.000001336 0.000000145 0.000004308 0.000000543 0.000002825 -0.000003547 0.000004616 -0.000005414 0.000002160 296.1895999999998 AuxInfo=1/0/N:18,23,21,22,19,20,14,12,10,16,17,15,6,11,9,13,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,16.3,19.1/rA:41OOOO1OCCCCCC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s7;s6;s3s7;s9;s2s4s10;s11;s5s12s14;s3;s16;s5;s17;s17;s19;s20;s21s22;s6;s7;s8;s9;s10;s10;s12;s14;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000273527 EM64L-G09RevD.01 13-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C18H18O5)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 296.1895999999998 0 1 AuxInfo=1/0/N:18,23,21,22,19,20,14,12,10,16,17,15,6,11,9,13,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,16.3,19.1/rA:41OOOO1OCCCCCC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s7;s6;s3s7;s9;s2s4s10;s11;s5s12s14;s3;s16;s5;s17;s17;s19;s20;s21s22;s6;s7;s8;s9;s10;s10;s12;s14;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7432.inp" -scrdir="/scratch/" chk=000273527-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000273527 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000393 0.000081 0.096929 0.026885 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.421214e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1861.3918163236 266 624 266 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 41 41 41 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:18,23,21,22,19,20,14,12,10,16,17,15,6,11,9,13,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,16.3,19.1/rA:41OOOO1OCCCCCC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s7;s6;s3s7;s9;s2s4s10;s11;s5s12s14;s3;s16;s5;s17;s17;s19;s20;s21s22;s6;s7;s8;s9;s10;s10;s12;s14;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.421416 0.000000 4.300788 5.261826 0.000000 4.538817 2.324901 6.211546 0.000000 4.509410 6.716779 4.958247 8.313165 0.000000 2.424492 2.451965 2.846765 3.656596 5.639906 0.000000 2.423618 3.326938 2.403816 4.452946 4.329628 1.573468 0.000000 1.415541 1.524075 4.125479 3.600522 5.688658 1.562705 2.463828 0.000000 1.537864 3.056373 3.778321 4.586762 3.748884 2.486298 1.558192 2.358730 0.000000 3.569263 2.404525 3.823385 2.499654 6.925899 1.541007 2.633693 2.464799 3.502292 0.000000 3.290930 4.677979 1.397224 5.899025 3.736856 2.572823 1.517187 3.517167 2.562617 3.800627 0.000000 2.473064 4.449346 4.277876 6.017292 2.367521 3.804195 2.598204 3.653709 1.487845 4.937276 2.885084 0.000000 3.455820 1.409198 5.131229 1.241620 7.328079 2.452040 3.385552 2.416375 3.604919 1.534831 4.794639 5.082579 0.000000 3.685176 5.555615 2.463399 6.976950 2.499866 3.752733 2.541175 4.341861 2.912300 5.064533 1.371073 2.490165 5.882005 0.000000 3.351284 5.453052 3.781971 7.006620 1.406923 4.243706 2.927938 4.402623 2.481125 5.523633 2.455913 1.371278 5.987044 1.469570 0.000000 5.516424 6.695552 1.492821 7.691420 5.247883 4.284856 3.799581 5.462558 5.025118 5.269821 2.472923 5.210066 6.609866 2.897347 4.366288 0.000000 6.589366 7.392800 2.427197 8.120996 6.755584 4.948276 4.812187 6.258038 6.200135 5.639758 3.732771 6.585541 7.113097 4.377071 5.839089 1.508635 0.000000 5.701346 7.908295 5.194108 9.459715 1.464580 6.510501 5.209789 6.760970 4.961193 7.828092 4.243504 3.711979 8.432555 2.879856 2.480462 5.061542 6.529146 0.000000 7.454961 8.003614 3.196143 8.360993 7.541501 5.597423 5.392353 7.053766 6.870540 5.982435 4.486014 7.310567 7.495363 5.203734 6.621020 2.539190 1.417892 7.302097 0.000000 7.051168 7.787383 3.347036 8.629495 7.602522 5.437033 5.625307 6.597254 6.952068 6.142336 4.618009 7.406593 7.590778 5.257976 6.693963 2.540290 1.416976 7.371093 2.444704 0.000000 8.588393 8.899826 4.444015 9.064540 8.941959 6.564010 6.579275 8.030357 8.098497 6.748838 5.791288 8.642968 8.281603 6.578923 8.001271 3.838082 2.456456 8.685270 1.411848 2.824561 0.000000 8.242493 8.708792 4.556054 9.316466 8.994814 6.430617 6.774361 7.634901 8.170376 6.894442 5.896346 8.726526 8.371473 6.623522 8.063467 3.840014 2.457067 8.744153 2.825357 1.413020 2.448325 0.000000 8.943683 9.227552 5.004688 9.521563 9.592987 6.937848 7.192709 8.294411 8.683939 7.173274 6.394946 9.279424 8.693725 7.191403 8.640504 4.347403 2.838814 9.329988 2.448343 2.448033 1.414998 1.414081 0.000000 3.052329 3.318370 2.390789 4.517471 5.894754 1.099296 2.200584 2.210872 3.280834 2.197850 2.554736 4.392414 3.332286 3.758534 4.542394 3.665990 4.171418 6.571307 4.968561 4.471439 5.868502 5.456467 6.083783 0.000000 3.328520 3.736123 2.748768 4.277589 4.814931 2.203752 1.107682 3.260080 2.194094 2.639033 2.126649 3.140674 3.420673 3.121443 3.489616 4.116787 4.999107 5.647578 5.288743 5.980352 6.444656 7.026684 7.230329 2.896481 0.000000 2.048531 2.108930 4.619377 4.203359 6.281493 2.288826 3.385004 1.099537 3.313112 3.131562 4.173831 4.439059 3.083002 4.938740 5.070505 5.821518 6.514600 7.284017 7.433590 6.621305 8.322726 7.607939 8.403468 2.492563 4.256452 0.000000 2.117389 2.796225 4.576979 3.973017 4.486762 2.921578 2.192257 2.695533 1.105987 3.478963 3.460087 2.152895 3.217206 3.886028 3.341101 5.903684 6.995695 5.770945 7.520507 7.797694 8.703230 8.946821 9.356544 3.911140 2.377233 3.734354 0.000000 4.260249 3.253438 3.811949 2.778964 7.035601 2.237116 2.767101 3.378328 3.800309 1.101574 3.871211 5.138829 2.175911 5.146979 5.655578 5.224035 5.536224 7.873631 5.632771 6.231460 6.391592 6.928843 7.002165 2.854505 2.324629 4.162926 3.665505 0.000000 4.332692 3.011654 4.196805 2.902886 7.799157 2.202868 3.530644 3.049799 4.485485 1.105932 4.469454 5.902092 2.146095 5.785112 6.393742 5.523139 5.626812 8.618804 5.953611 5.919211 6.519322 6.491302 6.773385 2.387740 3.603466 3.383437 4.543565 1.773500 0.000000 2.983898 4.869075 5.369715 6.437440 2.573858 4.690185 3.584628 4.285506 2.236912 5.720949 3.976419 1.092108 5.619334 3.478807 2.138814 6.274876 7.668365 4.033434 8.383310 8.481416 9.722515 9.809410 10.371080 5.356288 4.030629 5.029781 2.511496 5.936562 6.717006 0.000000 4.668016 6.569287 2.756314 7.983627 2.737568 4.631537 3.536046 5.284994 3.999411 5.942728 2.148451 3.457020 6.873077 1.092391 2.219900 2.582938 4.081811 2.525792 4.961594 4.939642 6.334926 6.318753 6.915160 4.440216 4.049554 5.769893 4.976298 5.993816 6.564601 4.351485 0.000000 5.973482 7.261674 2.115300 8.173835 4.925660 4.913372 4.104489 6.091568 5.234076 5.855097 2.727237 5.197825 7.145620 2.820365 4.219427 1.108642 2.179910 4.567785 2.739106 3.397863 4.119177 4.585039 4.873399 4.481659 4.242885 6.579549 6.061995 5.654805 6.240899 6.212477 2.327788 0.000000 5.423622 6.869882 2.120992 8.151738 4.991284 4.564629 4.147216 5.495639 5.149338 5.754712 2.740909 5.185950 6.995861 2.835971 4.242869 1.107893 2.176038 4.720091 3.442465 2.674580 4.615715 4.075354 4.868589 3.863331 4.699508 5.702974 6.142359 5.890094 5.993267 6.207376 2.334559 1.804528 0.000000 5.740515 8.005058 5.014838 9.683511 2.139046 6.479694 5.357697 6.720536 5.237554 7.889172 4.225775 4.136622 8.579637 2.891988 2.847788 4.699325 6.123112 1.107656 7.049004 6.795485 8.385630 8.173916 8.883709 6.369195 5.941911 7.096744 6.175003 8.033571 8.574273 4.579110 2.290961 4.350098 4.144515 0.000000 6.114181 8.145867 4.921670 9.479648 2.140499 6.558650 5.171278 7.043831 5.171559 7.766200 4.120364 4.057880 8.491795 2.861996 2.799241 4.682562 6.090652 1.107329 6.689219 7.077459 8.070875 8.396482 8.835117 6.610053 5.423989 7.655160 5.925453 7.666081 8.552949 4.505153 2.387915 3.986619 4.538750 1.813269 0.000000 6.489647 8.739233 6.292274 10.319060 2.042122 7.504585 6.188178 7.644200 5.774906 8.813951 5.311506 4.405807 9.325670 3.952246 3.341513 6.135618 7.586837 1.100163 8.337331 8.412919 9.713838 9.779462 10.366835 7.611760 6.600242 8.156534 6.504544 8.859723 9.637499 4.485036 3.619758 5.600004 5.764399 1.798116 1.801316 0.000000 7.419876 7.984423 3.227278 8.222721 7.200021 5.632033 5.180130 7.121545 6.625363 5.958626 4.327888 6.993885 7.419729 4.985420 6.317182 2.743247 2.178880 6.974253 1.096672 3.438243 2.177738 3.922027 3.441975 5.195568 4.893430 7.649414 7.191459 5.448343 6.092736 8.030663 4.793084 2.560613 3.782015 6.880718 6.249165 7.979532 0.000000 6.682491 7.595475 3.489387 8.702067 7.314099 5.346153 5.603821 6.296841 6.775567 6.241449 4.568816 7.172019 7.590565 5.086507 6.453254 2.746083 2.178588 7.103003 3.438823 1.096906 3.921462 2.178315 3.441439 4.319750 6.148432 6.183323 7.698888 6.504736 6.033188 8.212513 4.753635 3.707733 2.441914 6.412477 6.968673 8.120214 4.344314 0.000000 9.347253 9.523672 5.229818 9.457726 9.634470 7.254211 7.217196 8.769762 8.749864 7.271490 6.523734 9.309873 8.782553 7.322902 8.703232 4.714518 3.447548 9.374704 2.176794 3.919993 1.095434 3.441357 2.180095 6.658487 6.932239 9.133656 9.264126 6.777187 7.049561 10.371302 7.107000 4.832376 5.574777 9.162480 8.674249 10.381119 2.506759 5.016895 0.000000 8.776106 9.204197 5.397643 9.882543 9.720507 7.038298 7.530200 8.117760 8.866986 7.509752 6.688012 9.446432 8.932158 7.393098 8.803689 4.716612 3.447852 9.470454 3.920777 2.177818 3.441803 1.095424 2.179751 6.003560 7.872083 7.949441 9.666705 7.657222 7.003240 10.514731 7.080507 5.526735 4.767692 8.815238 9.205832 10.488989 5.017448 2.506974 4.347671 0.000000 9.921213 10.062377 6.062674 10.224242 10.688312 7.847749 8.190660 9.195879 9.695510 7.960498 7.457756 10.340328 9.463531 8.282229 9.727728 5.443049 3.934460 10.416247 3.441219 3.441286 2.180843 2.180110 1.095647 6.993289 8.193357 9.264150 10.333018 7.775148 7.463079 11.432289 8.009656 5.948979 5.944240 9.960663 9.908255 11.447207 4.347034 4.346823 2.511831 2.511807 0.000000 C18H18O5 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 296.1895999999998 AuxInfo=1/0/N:18,23,21,22,19,20,14,12,10,16,17,15,6,11,9,13,7,8,4,5,3,1,2/E:(3,4)(5,6)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,16.3,19.1/rA:41OOOO1OCCCCCC3C3C3C3C3CC3CC3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s1s2s6;s1s7;s6;s3s7;s9;s2s4s10;s11;s5s12s14;s3;s16;s5;s17;s17;s19;s20;s21s22;s6;s7;s8;s9;s10;s10;s12;s14;s16;s16;s18;s18;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2826912 0.1651013 0.1127017 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 15225 NPrTT= 78352 LenC2= 12906 LenP2D= 40471. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 266 RedAO= T EigKep= 6.62D-04 NBF= 266 NBsUse= 266 1.00D-06 EigRej= -1.00D+00 NBFU= 266 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 256 256 256 256 256 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1071.06202625720 -1071.17258296844 -0.110556711237 -1071.24689270932 -0.074309740885 -1070.71000866413 0.536884045192 -1071.38344680907 -0.673438144939 -1071.42116603734 -0.037719228264 -1071.42645108559 -0.005285048251 -1071.42691892837 -0.000467842784 -1071.42694046517 -0.000021536804 -1071.42694871063 -0.000008245453 -1071.42679580091 0.000152909712 -1071.42679612612 -0.000000325203 -1071.42679623021 -0.000000104096 -1071.42679649993 -0.000000269712 -1071.42679651529 -0.000000015365 -1071.42679651556 -0.000000000267 -1071.42679651573 -0.000000000168 -1071.42679651577 -0.000000000041 -1071.42679652 18 1.066350888761e+03 -6.223817251057e+03 2.224647749457e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=640284796. IVT= 234532 IEndB= 234532 NGot= 939524096 MDV= 308756249 LenX= 308756249 LenY= 308685052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523416 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=640062435. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 35511 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.52D-14 1.00D-09 XBig12= 4.22D+02 1.26D+01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.52D-14 1.00D-09 XBig12= 1.36D+02 2.25D+00. 123 vectors produced by pass 2 Test12= 1.52D-14 1.00D-09 XBig12= 4.54D-01 5.29D-02. 123 vectors produced by pass 3 Test12= 1.52D-14 1.00D-09 XBig12= 2.50D-04 1.07D-03. 93 vectors produced by pass 4 Test12= 1.52D-14 1.00D-09 XBig12= 2.91D-08 1.52D-05. 9 vectors produced by pass 5 Test12= 1.52D-14 1.00D-09 XBig12= 2.55D-12 1.75D-07. 3 vectors produced by pass 6 Test12= 1.52D-14 1.00D-09 XBig12= 9.66D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 597 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 240.622 23.065 225.895 -3.220 6.217 159.624 404.890 53.557 379.627 -3.378 24.763 321.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4225.300S 2018-03-13T07:25:35.000+01:00 -18.81683 -18.79510 -18.79481 -18.77428 -18.75420 -10.02372 -10.00540 -9.98451 -9.97930 -9.97238 -9.96224 -9.95836 -9.93759 -9.93684 -9.93394 -9.92721 -9.92640 -9.92607 -9.92539 -9.92520 -9.92499 -9.91847 -9.88817 -1.00321 -0.99025 -0.96976 -0.95937 -0.91913 -0.79979 -0.77943 -0.74650 -0.72680 -0.69415 -0.69125 -0.68931 -0.66042 -0.64729 -0.62382 -0.56922 -0.56679 -0.56226 -0.54665 -0.54016 -0.50981 -0.49787 -0.48546 -0.47483 -0.46965 -0.45722 -0.45056 -0.43885 -0.43070 -0.42735 -0.41765 -0.41364 -0.40765 -0.40314 -0.39779 -0.39230 -0.39058 -0.37680 -0.37406 -0.36265 -0.35345 -0.34317 -0.34113 -0.33611 -0.32551 -0.32386 -0.31963 -0.31372 -0.30631 -0.30372 -0.29407 -0.28323 -0.28095 -0.25598 -0.24588 -0.24519 -0.23669 -0.23166 -0.21582 -0.17692 -0.06763 -0.06657 -0.05617 -0.04123 0.02724 0.03361 0.03530 0.04816 0.06451 0.06846 0.07328 0.07901 0.08534 0.08853 0.09176 0.10231 0.11114 0.11430 0.11776 0.12178 0.13038 0.13413 0.13657 0.13897 0.14140 0.14786 0.15161 0.15877 0.16164 0.16548 0.16817 0.17944 0.18270 0.19008 0.19885 0.20211 0.21437 0.21762 0.22389 0.22617 0.23599 0.24453 0.24621 0.25388 0.25938 0.27087 0.27451 0.27957 0.28577 0.29050 0.29226 0.29940 0.30445 0.31058 0.31315 0.32030 0.32262 0.32308 0.32917 0.33441 0.33759 0.34360 0.35001 0.35149 0.35706 0.36313 0.36736 0.36917 0.37595 0.38172 0.38514 0.38939 0.39140 0.40268 0.40299 0.40692 0.41659 0.42228 0.42884 0.43198 0.44651 0.45288 0.46001 0.46269 0.47352 0.48630 0.48933 0.49640 0.50994 0.52881 0.53870 0.55845 0.57262 0.58090 0.59443 0.60034 0.60615 0.61210 0.63476 0.63887 0.65077 0.66830 0.69219 0.70483 0.71495 0.73285 0.75062 0.76183 0.78039 0.78580 0.80274 0.82367 0.83384 0.84537 0.85133 0.86245 0.86866 0.88079 0.89814 0.90357 0.91283 0.92643 0.93499 0.94486 0.96048 0.96340 1.00289 1.00702 1.01585 1.01972 1.02451 1.04534 1.05317 1.06436 1.07517 1.08484 1.08685 1.09842 1.11693 1.13950 1.14709 1.15853 1.18303 1.19472 1.21682 1.23734 1.25461 1.28613 1.30475 1.31428 1.34220 1.37385 1.42493 1.47399 1.55889 1.64550 1.71082 1.74313 1.81247 1.84755 22.29876 22.32319 22.39679 22.48115 22.49998 22.50407 22.53233 22.53367 22.57345 22.58907 22.60867 22.64577 22.64940 22.65987 22.68010 22.70282 22.75866 22.76166 41.49960 41.52770 41.53818 41.56048 41.57816 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.198332 -0.202794 -0.258853 -0.207670 -0.270211 -0.181783 -0.276491 -0.101716 -0.081498 -0.575603 0.351708 -0.403299 0.204059 -0.545046 0.350362 -0.456064 0.478121 -0.537310 -0.374706 -0.407307 -0.225294 -0.225107 -0.228569 0.289816 0.252973 0.255845 0.240056 0.260563 0.263837 0.253379 0.266089 0.215267 0.218410 0.215762 0.218407 0.252269 0.236673 0.234790 0.232118 0.232408 0.234740 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O O C C C C C C C C C C C C C C C C C C -0.198332 -0.202794 -0.258853 -0.207670 -0.270211 0.108034 -0.023518 0.154129 0.158557 -0.051202 0.351708 -0.149920 0.204059 -0.278958 0.350362 -0.022387 0.478121 0.149128 -0.138033 -0.172517 0.006823 0.007302 0.006171 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